Gas phase solvatochromic effects of phenol and naphthol photoacids
Abstract
A quantum chemical study of spectral shifts by single molecule solvation of phenol, α-naphthol, and β-naphthol is presented. The methods employed include the equation-of-motion coupled cluster, the similarity transformed equation-of-motion coupled cluster, single excitation configuration-interaction, and time-dependent density functional theory. Based on the calculations, there is no evidence that there is significant charge-transfer between the solute and the solvent. Instead, it appears that the observed solvation redshift is due to the nature of the excited state on the solute molecule.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 27, 2011
- Source ID
- 10.1063/1.3603456
Entities
People
- Anna Melnichuk
- Rodney J. Bartlett
Organizations
- Air Force Office of Scientific Research
- University of Florida